methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C15H16FN3O2 — CID 164635749

IUPACmethyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(Cc3ccc(F)cc3)n2C1
InChIInChI=1S/C15H16FN3O2/c1-21-15(20)11-4-7-13-17-18-14(19(13)9-11)8-10-2-5-12(16)6-3-10/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m0/s1
InChIKeySUKQZZVWPJWAAC-NSHDSACASA-N
MW289.31 g/mol
LogP1.74
Rot. Bonds3

About methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 164635749) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID164635749
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Namemethyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(Cc3ccc(F)cc3)n2C1
InChIInChI=1S/C15H16FN3O2/c1-21-15(20)11-4-7-13-17-18-14(19(13)9-11)8-10-2-5-12(16)6-3-10/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m0/s1
InChIKeySUKQZZVWPJWAAC-NSHDSACASA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 164635749) is methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)[C@H]1CCc2nnc(Cc3ccc(F)cc3)n2C1.
What is the InChIKey of methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is SUKQZZVWPJWAAC-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-21-15(20)11-4-7-13-17-18-14(19(13)9-11)8-10-2-5-12(16)6-3-10/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 164635749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).